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Geometric considerations of the monoclinic–rutile structural transition in VO2
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | GUAN, Shian | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | ROUGIER, Aline | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | SUCHOMEL, Matthew | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | PENIN, Nicolas | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | BODIANG, Kadiali | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | GAUDON, Manuel | |
dc.date.issued | 2019-06-25 | |
dc.identifier.issn | 1477-9226 | |
dc.description.abstractEn | The mechanism of the displacive phase transition in VO2 near the transition temperature is discussed in terms of a geometrical approach, combining simple calculations based on the Brown's band valence model and in situ X-ray diffraction experimental results. Considering that the structural origin is well linked to the electrostatic potential optimization as in a Peierls model, our geometrical calculations and experimental studies are in agreement and suggest that VO2 phase transition is the consequence of very short atomic shifts mainly associated to a decrease of the 2nd sphere coulombic interactions. Hence, at a given temperature, the allotropic form (monoclinic versus rutile form) offering the largest unit-cell volume is stabilized over the lower unit-cell volume allotropic, while the transition occurs at the intercept of the unit cell variation versus temperature of the two forms, which exhibit significantly different thermal expansion coefficients. | |
dc.language.iso | en | |
dc.publisher | Royal Society of Chemistry | |
dc.title.en | Geometric considerations of the monoclinic–rutile structural transition in VO2 | |
dc.type | Article de revue | |
dc.identifier.doi | 10.1039/C9DT01241A | |
dc.subject.hal | Chimie/Matériaux | |
bordeaux.journal | Dalton Transactions | |
bordeaux.page | 9260-9265 | |
bordeaux.volume | 48 | |
bordeaux.issue | 25 | |
bordeaux.peerReviewed | oui | |
hal.identifier | hal-02319190 | |
hal.version | 1 | |
hal.popular | non | |
hal.audience | Internationale | |
hal.origin.link | https://hal.archives-ouvertes.fr//hal-02319190v1 | |
bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Dalton%20Transactions&rft.date=2019-06-25&rft.volume=48&rft.issue=25&rft.spage=9260-9265&rft.epage=9260-9265&rft.eissn=1477-9226&rft.issn=1477-9226&rft.au=GUAN,%20Shian&ROUGIER,%20Aline&SUCHOMEL,%20Matthew&PENIN,%20Nicolas&BODIANG,%20Kadiali&rft.genre=article |
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